MMsINC Database Search


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MMsINC code: MMs02903467

Type: Ionized
Formula: C₁₄H₁₈NO₆-

SMILES:

Oc1cc(ccc1O)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0971 kcal/mol

Physical Properties
Molecular Weight: 296.299 g/mol	logS: -2.18332	SlogP: 0.28347	Reactive groups: 0

Topological Properties
Globularity: 0.199888	Sterimol/B1: 2.16016	Sterimol/B2: 5.28509	Sterimol/B3: 5.54542
Sterimol/B4: 6.63418	Sterimol/L: 11.8193

Surface and Volume Properties
Accessible surface: 507.95	Positive charged surface: 310.844	Negative charged surface: 197.106	Volume: 270.75
Hydrophobic surface: 260.808	Hydrophilic surface: 247.142

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02903466
PUBCHEM-ZINC02575023